CID 15959340

(1r,2s)-1-[[(1r,2r,4s)-2-[[(1s)-1-(tert-butylcarbamoyl)-2,2-dimethyl-propyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]cyclopentanecarbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H48N4O7
SMILES
CC(C)(C)[C@@H](C(=O)NC(C)(C)C)NC(=O)[C@@H]1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C39H48N4O7/c1-9-23-21-39(23,36(47)48)43-34(45)28-18-25(17-27(28)33(44)41-32(37(2,3)4)35(46)42-38(5,6)7)50-31-20-29(22-13-11-10-12-14-22)40-30-19-24(49-8)15-16-26(30)31/h9-16,19-20,23,25,27-28,32H,1,17-18,21H2,2-8H3,(H,41,44)(H,42,46)(H,43,45)(H,47,48)/t23-,25+,27-,28-,32-,39-/m1/s1
InChIKey
WXFNZJVTBDFLFP-VYMCHXHOSA-N
Compound name
(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.3523 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.35958 247.6
[M+Na]+ 707.34152 246.7
[M-H]- 683.34502 256.6
[M+NH4]+ 702.38612 243.6
[M+K]+ 723.31546 245.0
[M+H-H2O]+ 667.34956 242.0
[M+HCOO]- 729.35050 256.7
[M+CH3COO]- 743.36615 282.9
[M+Na-2H]- 705.32697 245.0
[M]+ 684.35175 252.5
[M]- 684.35285 252.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.